3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-3.3478 1.5713 0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 0.0225 -1.5379 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3622 -1.5657 0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7914 -2.2490 -0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 -0.3925 0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8356 0.2851 0.3629 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3247 -0.3873 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6021 0.3841 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 -1.1075 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5264 -0.3116 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 0.9999 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8689 -0.5343 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2585 0.5566 -1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7427 -0.9973 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 1.5198 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0431 -0.2884 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1922 -1.0260 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0968 1.1053 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3950 -0.3700 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2994 1.7613 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4486 1.0237 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0334 -1.0797 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0891 0.3765 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 -1.0163 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1839 -2.1519 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6178 1.6834 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 0.8448 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8010 2.5491 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4086 0.9640 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3788 1.1135 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8631 -0.5013 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 -2.1121 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 1.7208 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2899 -0.9440 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 2.8465 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3848 1.5346 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 31 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-benzoyl-1-methoxy-2,3-dihydropyrrolizine-1-carboxylic acid
4.2 InChl
InChI=1S/C16H15NO4/c1-21-16(15(19)20)9-10-17-12(7-8-13(16)17)14(18)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,19,20)
4.3 InChlKey
GDFTXJNJRPKPJY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1(CCN2C1=CC=C2C(=O)C3=CC=CC=C3)C(=O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
